(E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine

C13H10ClN5S — CID 10851997

IUPAC(E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
SMILESClc1ccccc1/C=N/c1nnc(Cn2cccn2)s1
InChIInChI=1S/C13H10ClN5S/c14-11-5-2-1-4-10(11)8-15-13-18-17-12(20-13)9-19-7-3-6-16-19/h1-8H,9H2/b15-8+
InChIKeyCUKHAYDSLNMUCI-OVCLIPMQSA-N
MW303.78 g/mol
LogP3.19
Rot. Bonds4

About (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine

(E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine (PubChem CID 10851997) has the molecular formula C13H10ClN5S and a molecular weight of 303.78 g/mol. Its IUPAC name is (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
PubChem CID10851997
Molecular FormulaC13H10ClN5S
Molecular Weight303.78 g/mol
Exact Mass303.03
IUPAC Name(E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
SMILESClc1ccccc1/C=N/c1nnc(Cn2cccn2)s1
InChIInChI=1S/C13H10ClN5S/c14-11-5-2-1-4-10(11)8-15-13-18-17-12(20-13)9-19-7-3-6-16-19/h1-8H,9H2/b15-8+
InChIKeyCUKHAYDSLNMUCI-OVCLIPMQSA-N
XLogP3.19
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.78
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The IUPAC name of (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine (CID 10851997) is (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine.
What is the SMILES notation for (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The canonical SMILES for (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine is Clc1ccccc1/C=N/c1nnc(Cn2cccn2)s1.
What is the InChIKey of (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The InChIKey is CUKHAYDSLNMUCI-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H10ClN5S/c14-11-5-2-1-4-10(11)8-15-13-18-17-12(20-13)9-19-7-3-6-16-19/h1-8H,9H2/b15-8+.
What are the key properties of (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
(E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine has a molecular weight of 303.78 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chlorophenyl)-N-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine is sourced from PubChem (CID 10851997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).